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PUBCHEM-ZINC04613778

 MMsINC code: MMs03141485
Type: Neutral
Formula: C9H14N2OS
SMILES:   s1ccnc1NC(=O)C(CCC)C
InChI:   InChI=1/C9H14N2OS/c1-3-4-7(2)8(12)11-9-10-5-6-13-9/h5-7H,3-4H2,1-2H3,(H,10,11,12)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.29 g/mol  logS: -2.49968  SlogP: 2.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396991  Sterimol/B1: 2.67394  Sterimol/B2: 2.86963  Sterimol/B3: 3.11101
  Sterimol/B4: 4.96223  Sterimol/L: 14.4184 
 
 Surface and Volume Properties
  Accessible surface: 412.358  Positive charged surface: 270.409  Negative charged surface: 141.95  Volume: 192.5
  Hydrophobic surface: 304.149  Hydrophilic surface: 108.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.